USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 HIS : no HD1:sc= -0.0434 X(o=1.3,f=0.9) USER MOD Set 1.2: A 48 CYS SG : rot 152:sc= 0.853 USER MOD Set 1.3: A 51 CYS SG : rot -52:sc= 0.539 USER MOD Set 2.1: A 46 TYR OH : rot 30:sc= -1 USER MOD Set 2.2: A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 31 CYS SG : rot -163:sc= -1.19 USER MOD Set 3.2: A 34 CYS SG : rot -99:sc= -0.718 USER MOD Set 3.3: A 56 HIS : no HE2:sc= -1.56 K(o=-3.6,f=-6.4) USER MOD Set 3.4: A 59 CYS SG : rot 70:sc= -0.172 USER MOD Single : A 13 HIS : no HD1:sc= -3.52! K(o=-3.5!,f=-1.3) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0263 X(o=-0.026,f=-0.31) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -155:sc= 0.746 (180deg=0.359) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.405 X(o=-0.41,f=-0.78) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.105 -7.716 -7.794 1.00 0.00 N ATOM 138 CA ILE A 12 4.548 -8.053 -6.491 1.00 0.00 C ATOM 139 C ILE A 12 5.624 -8.036 -5.411 1.00 0.00 C ATOM 140 O ILE A 12 6.762 -8.442 -5.647 1.00 0.00 O ATOM 141 CB ILE A 12 3.875 -9.439 -6.507 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.972 -9.578 -7.733 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.079 -9.656 -5.228 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.299 -10.928 -7.840 1.00 0.00 C ATOM 0 HA ILE A 12 3.797 -7.296 -6.264 1.00 0.00 H new ATOM 0 HB ILE A 12 4.651 -10.203 -6.563 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.207 -8.802 -7.700 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.564 -9.404 -8.631 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.609 -10.639 -5.254 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.747 -9.596 -4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.309 -8.889 -5.144 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.675 -10.954 -8.733 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.057 -11.708 -7.905 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.679 -11.096 -6.959 1.00 0.00 H new ATOM 156 N HIS A 13 5.256 -7.562 -4.224 1.00 0.00 N ATOM 157 CA HIS A 13 6.191 -7.494 -3.106 1.00 0.00 C ATOM 158 C HIS A 13 5.950 -8.637 -2.125 1.00 0.00 C ATOM 159 O HIS A 13 4.963 -8.639 -1.388 1.00 0.00 O ATOM 160 CB HIS A 13 6.057 -6.152 -2.384 1.00 0.00 C ATOM 161 CG HIS A 13 6.030 -4.974 -3.310 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.759 -3.825 -3.088 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.357 -4.773 -4.467 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.534 -2.968 -4.067 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.688 -3.519 -4.917 1.00 0.00 N ATOM 0 H HIS A 13 4.319 -7.220 -4.012 1.00 0.00 H new ATOM 0 HA HIS A 13 7.202 -7.587 -3.504 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.143 -6.158 -1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.889 -6.038 -1.689 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.685 -5.469 -4.947 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.968 -1.983 -4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.337 -3.084 -5.770 1.00 0.00 H new ATOM 173 N TYR A 14 6.855 -9.609 -2.123 1.00 0.00 N ATOM 174 CA TYR A 14 6.740 -10.760 -1.236 1.00 0.00 C ATOM 175 C TYR A 14 7.231 -10.418 0.167 1.00 0.00 C ATOM 176 O TYR A 14 8.078 -11.114 0.727 1.00 0.00 O ATOM 177 CB TYR A 14 7.536 -11.942 -1.793 1.00 0.00 C ATOM 178 CG TYR A 14 7.136 -12.332 -3.198 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.813 -12.624 -3.510 1.00 0.00 C ATOM 180 CD2 TYR A 14 8.080 -12.409 -4.214 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.444 -12.983 -4.792 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.719 -12.766 -5.500 1.00 0.00 C ATOM 183 CZ TYR A 14 6.400 -13.051 -5.783 1.00 0.00 C ATOM 184 OH TYR A 14 6.036 -13.407 -7.062 1.00 0.00 O ATOM 0 H TYR A 14 7.677 -9.623 -2.726 1.00 0.00 H new ATOM 0 HA TYR A 14 5.687 -11.036 -1.176 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.597 -11.692 -1.782 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.404 -12.801 -1.135 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.061 -12.569 -2.737 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.114 -12.186 -3.996 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.412 -13.209 -5.017 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.466 -12.821 -6.278 1.00 0.00 H new ATOM 0 HH TYR A 14 6.828 -13.406 -7.640 1.00 0.00 H new ATOM 194 N ILE A 15 6.693 -9.342 0.729 1.00 0.00 N ATOM 195 CA ILE A 15 7.074 -8.907 2.068 1.00 0.00 C ATOM 196 C ILE A 15 6.212 -9.580 3.130 1.00 0.00 C ATOM 197 O ILE A 15 5.002 -9.735 2.957 1.00 0.00 O ATOM 198 CB ILE A 15 6.955 -7.378 2.218 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.240 -6.696 1.743 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.658 -7.011 3.664 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.197 -6.268 0.293 1.00 0.00 C ATOM 0 H ILE A 15 5.991 -8.754 0.278 1.00 0.00 H new ATOM 0 HA ILE A 15 8.115 -9.198 2.211 1.00 0.00 H new ATOM 0 HB ILE A 15 6.130 -7.029 1.597 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.429 -5.822 2.366 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.078 -7.378 1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.577 -5.928 3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.720 -7.473 3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.465 -7.369 4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.141 -5.792 0.026 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.039 -7.141 -0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.380 -5.561 0.146 1.00 0.00 H new ATOM 213 N LYS A 16 6.841 -9.976 4.231 1.00 0.00 N ATOM 214 CA LYS A 16 6.132 -10.630 5.325 1.00 0.00 C ATOM 215 C LYS A 16 5.173 -11.690 4.794 1.00 0.00 C ATOM 216 O LYS A 16 4.172 -12.011 5.436 1.00 0.00 O ATOM 217 CB LYS A 16 5.362 -9.597 6.150 1.00 0.00 C ATOM 218 CG LYS A 16 6.252 -8.543 6.789 1.00 0.00 C ATOM 219 CD LYS A 16 6.878 -9.050 8.077 1.00 0.00 C ATOM 220 CE LYS A 16 7.909 -8.069 8.618 1.00 0.00 C ATOM 221 NZ LYS A 16 8.849 -8.723 9.569 1.00 0.00 N ATOM 0 H LYS A 16 7.841 -9.855 4.390 1.00 0.00 H new ATOM 0 HA LYS A 16 6.869 -11.119 5.963 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.632 -9.104 5.509 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.804 -10.112 6.932 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.037 -8.256 6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.666 -7.647 6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.100 -9.210 8.823 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.351 -10.015 7.898 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.471 -7.639 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.400 -7.246 9.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.536 -8.023 9.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.315 -9.112 10.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.354 -9.492 9.084 1.00 0.00 H new ATOM 235 N ASN A 17 5.484 -12.231 3.622 1.00 0.00 N ATOM 236 CA ASN A 17 4.649 -13.256 3.007 1.00 0.00 C ATOM 237 C ASN A 17 3.372 -12.647 2.435 1.00 0.00 C ATOM 238 O ASN A 17 2.304 -13.258 2.486 1.00 0.00 O ATOM 239 CB ASN A 17 4.298 -14.339 4.028 1.00 0.00 C ATOM 240 CG ASN A 17 4.115 -15.701 3.388 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.942 -16.141 2.590 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.025 -16.376 3.736 1.00 0.00 N ATOM 0 H ASN A 17 6.309 -11.977 3.078 1.00 0.00 H new ATOM 0 HA ASN A 17 5.213 -13.706 2.190 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.087 -14.396 4.778 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.382 -14.060 4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.847 -17.298 3.338 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.366 -15.972 4.402 1.00 0.00 H new ATOM 249 N HIS A 18 3.490 -11.440 1.892 1.00 0.00 N ATOM 250 CA HIS A 18 2.346 -10.748 1.310 1.00 0.00 C ATOM 251 C HIS A 18 2.520 -10.581 -0.197 1.00 0.00 C ATOM 252 O HIS A 18 3.547 -10.962 -0.757 1.00 0.00 O ATOM 253 CB HIS A 18 2.161 -9.380 1.968 1.00 0.00 C ATOM 254 CG HIS A 18 1.374 -9.430 3.241 1.00 0.00 C ATOM 255 ND1 HIS A 18 0.007 -9.260 3.288 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.770 -9.633 4.519 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.404 -9.355 4.539 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.647 -9.583 5.307 1.00 0.00 N ATOM 0 H HIS A 18 4.367 -10.921 1.843 1.00 0.00 H new ATOM 0 HA HIS A 18 1.457 -11.353 1.491 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.141 -8.949 2.173 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.660 -8.713 1.266 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.782 -9.803 4.856 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.425 -9.262 4.877 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.627 -9.702 6.320 1.00 0.00 H new ATOM 266 N GLU A 19 1.510 -10.010 -0.845 1.00 0.00 N ATOM 267 CA GLU A 19 1.551 -9.796 -2.287 1.00 0.00 C ATOM 268 C GLU A 19 1.221 -8.347 -2.631 1.00 0.00 C ATOM 269 O GLU A 19 0.645 -8.062 -3.681 1.00 0.00 O ATOM 270 CB GLU A 19 0.573 -10.736 -2.994 1.00 0.00 C ATOM 271 CG GLU A 19 1.187 -12.068 -3.392 1.00 0.00 C ATOM 272 CD GLU A 19 0.504 -12.689 -4.593 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.031 -11.932 -5.431 1.00 0.00 O ATOM 274 OE2 GLU A 19 0.503 -13.934 -4.698 1.00 0.00 O ATOM 0 H GLU A 19 0.654 -9.687 -0.395 1.00 0.00 H new ATOM 0 HA GLU A 19 2.562 -10.012 -2.632 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.279 -10.920 -2.339 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.188 -10.242 -3.886 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.244 -11.924 -3.614 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.129 -12.757 -2.549 1.00 0.00 H new ATOM 281 N PHE A 20 1.588 -7.433 -1.738 1.00 0.00 N ATOM 282 CA PHE A 20 1.330 -6.014 -1.945 1.00 0.00 C ATOM 283 C PHE A 20 1.685 -5.599 -3.369 1.00 0.00 C ATOM 284 O PHE A 20 2.859 -5.545 -3.738 1.00 0.00 O ATOM 285 CB PHE A 20 2.128 -5.177 -0.944 1.00 0.00 C ATOM 286 CG PHE A 20 1.781 -5.465 0.489 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.496 -5.253 0.961 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.741 -5.947 1.365 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.174 -5.516 2.278 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.424 -6.214 2.684 1.00 0.00 C ATOM 291 CZ PHE A 20 1.139 -5.998 3.141 1.00 0.00 C ATOM 0 H PHE A 20 2.065 -7.651 -0.863 1.00 0.00 H new ATOM 0 HA PHE A 20 0.266 -5.837 -1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.192 -5.360 -1.096 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.954 -4.120 -1.146 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.263 -4.877 0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.748 -6.116 1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.832 -5.345 2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.181 -6.591 3.356 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.889 -6.205 4.171 1.00 0.00 H new ATOM 301 N ILE A 21 0.664 -5.305 -4.166 1.00 0.00 N ATOM 302 CA ILE A 21 0.868 -4.893 -5.549 1.00 0.00 C ATOM 303 C ILE A 21 0.647 -3.394 -5.717 1.00 0.00 C ATOM 304 O ILE A 21 -0.387 -2.861 -5.313 1.00 0.00 O ATOM 305 CB ILE A 21 -0.073 -5.650 -6.507 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.431 -7.077 -6.731 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.190 -4.909 -7.830 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.395 -7.859 -7.728 1.00 0.00 C ATOM 0 H ILE A 21 -0.314 -5.344 -3.878 1.00 0.00 H new ATOM 0 HA ILE A 21 1.901 -5.135 -5.800 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.063 -5.702 -6.054 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.464 -7.039 -7.077 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.434 -7.607 -5.778 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.858 -5.456 -8.496 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.591 -3.911 -7.654 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.795 -4.828 -8.290 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.019 -8.861 -7.837 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.423 -7.928 -7.374 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.377 -7.352 -8.693 1.00 0.00 H new ATOM 320 N ALA A 22 1.623 -2.720 -6.315 1.00 0.00 N ATOM 321 CA ALA A 22 1.533 -1.283 -6.538 1.00 0.00 C ATOM 322 C ALA A 22 0.176 -0.901 -7.119 1.00 0.00 C ATOM 323 O ALA A 22 -0.264 -1.466 -8.121 1.00 0.00 O ATOM 324 CB ALA A 22 2.652 -0.821 -7.461 1.00 0.00 C ATOM 0 H ALA A 22 2.485 -3.146 -6.654 1.00 0.00 H new ATOM 0 HA ALA A 22 1.641 -0.784 -5.575 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.573 0.255 -7.619 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.616 -1.051 -7.007 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.570 -1.335 -8.418 1.00 0.00 H new ATOM 330 N THR A 23 -0.485 0.061 -6.483 1.00 0.00 N ATOM 331 CA THR A 23 -1.794 0.517 -6.935 1.00 0.00 C ATOM 332 C THR A 23 -1.988 2.001 -6.648 1.00 0.00 C ATOM 333 O THR A 23 -1.361 2.557 -5.746 1.00 0.00 O ATOM 334 CB THR A 23 -2.929 -0.277 -6.261 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.177 0.017 -6.898 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.018 0.057 -4.780 1.00 0.00 C ATOM 0 H THR A 23 -0.135 0.540 -5.653 1.00 0.00 H new ATOM 0 HA THR A 23 -1.833 0.350 -8.011 1.00 0.00 H new ATOM 0 HB THR A 23 -2.710 -1.340 -6.364 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.893 -0.493 -6.465 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.827 -0.516 -4.326 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.076 -0.196 -4.293 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.215 1.122 -4.658 1.00 0.00 H new ATOM 344 N PHE A 24 -2.860 2.640 -7.421 1.00 0.00 N ATOM 345 CA PHE A 24 -3.136 4.061 -7.251 1.00 0.00 C ATOM 346 C PHE A 24 -4.497 4.276 -6.594 1.00 0.00 C ATOM 347 O PHE A 24 -5.535 3.937 -7.164 1.00 0.00 O ATOM 348 CB PHE A 24 -3.092 4.777 -8.602 1.00 0.00 C ATOM 349 CG PHE A 24 -2.845 6.255 -8.490 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.722 6.736 -7.835 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.737 7.163 -9.038 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.493 8.095 -7.731 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.513 8.522 -8.937 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.390 8.990 -8.281 1.00 0.00 C ATOM 0 H PHE A 24 -3.388 2.195 -8.172 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.367 4.479 -6.601 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.309 4.331 -9.215 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.036 4.613 -9.122 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.018 6.041 -7.401 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.617 6.804 -9.550 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.613 8.457 -7.220 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.215 9.219 -9.370 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.214 10.052 -8.199 1.00 0.00 H new ATOM 436 N PHE A 30 -8.020 3.953 4.339 1.00 0.00 N ATOM 437 CA PHE A 30 -7.632 3.801 5.736 1.00 0.00 C ATOM 438 C PHE A 30 -6.531 2.754 5.883 1.00 0.00 C ATOM 439 O PHE A 30 -6.803 1.555 5.948 1.00 0.00 O ATOM 440 CB PHE A 30 -8.843 3.406 6.584 1.00 0.00 C ATOM 441 CG PHE A 30 -8.610 3.544 8.061 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.426 4.793 8.633 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.575 2.426 8.878 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.211 4.922 9.993 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.362 2.549 10.238 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.181 3.799 10.796 1.00 0.00 C ATOM 0 HA PHE A 30 -7.248 4.759 6.087 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.694 4.025 6.299 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.111 2.373 6.361 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.451 5.675 8.010 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.716 1.446 8.447 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.067 5.900 10.427 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.337 1.669 10.863 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.016 3.898 11.859 1.00 0.00 H new ATOM 456 N CYS A 31 -5.287 3.217 5.935 1.00 0.00 N ATOM 457 CA CYS A 31 -4.143 2.323 6.073 1.00 0.00 C ATOM 458 C CYS A 31 -4.349 1.352 7.231 1.00 0.00 C ATOM 459 O CYS A 31 -5.197 1.571 8.096 1.00 0.00 O ATOM 460 CB CYS A 31 -2.862 3.130 6.291 1.00 0.00 C ATOM 461 SG CYS A 31 -1.358 2.113 6.437 1.00 0.00 S ATOM 0 H CYS A 31 -5.045 4.207 5.884 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.049 1.748 5.152 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.738 3.826 5.461 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.972 3.729 7.195 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.405 2.821 6.966 1.00 0.00 H new ATOM 466 N SER A 32 -3.566 0.278 7.243 1.00 0.00 N ATOM 467 CA SER A 32 -3.664 -0.730 8.293 1.00 0.00 C ATOM 468 C SER A 32 -2.552 -0.552 9.321 1.00 0.00 C ATOM 469 O SER A 32 -2.746 -0.796 10.512 1.00 0.00 O ATOM 470 CB SER A 32 -3.597 -2.134 7.690 1.00 0.00 C ATOM 471 OG SER A 32 -3.621 -3.125 8.701 1.00 0.00 O ATOM 0 H SER A 32 -2.856 0.083 6.537 1.00 0.00 H new ATOM 0 HA SER A 32 -4.623 -0.604 8.795 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.437 -2.282 7.011 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.687 -2.236 7.098 1.00 0.00 H new ATOM 0 HG SER A 32 -3.579 -4.013 8.289 1.00 0.00 H new ATOM 477 N VAL A 33 -1.384 -0.123 8.853 1.00 0.00 N ATOM 478 CA VAL A 33 -0.239 0.088 9.731 1.00 0.00 C ATOM 479 C VAL A 33 -0.406 1.361 10.553 1.00 0.00 C ATOM 480 O VAL A 33 -0.635 1.308 11.762 1.00 0.00 O ATOM 481 CB VAL A 33 1.074 0.176 8.930 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.217 0.627 9.826 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.391 -1.162 8.280 1.00 0.00 C ATOM 0 H VAL A 33 -1.206 0.085 7.871 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.190 -0.771 10.401 1.00 0.00 H new ATOM 0 HB VAL A 33 0.949 0.917 8.141 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.136 0.683 9.243 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.989 1.609 10.240 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.346 -0.088 10.639 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.322 -1.082 7.718 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.497 -1.925 9.051 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.582 -1.439 7.604 1.00 0.00 H new ATOM 493 N CYS A 34 -0.290 2.507 9.890 1.00 0.00 N ATOM 494 CA CYS A 34 -0.428 3.795 10.559 1.00 0.00 C ATOM 495 C CYS A 34 -1.884 4.246 10.576 1.00 0.00 C ATOM 496 O CYS A 34 -2.305 4.995 11.459 1.00 0.00 O ATOM 497 CB CYS A 34 0.435 4.850 9.862 1.00 0.00 C ATOM 498 SG CYS A 34 -0.182 5.351 8.223 1.00 0.00 S ATOM 0 H CYS A 34 -0.101 2.570 8.890 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.090 3.679 11.589 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.498 5.732 10.500 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.448 4.462 9.754 1.00 0.00 H new ATOM 0 HG CYS A 34 0.468 4.708 7.299 1.00 0.00 H new ATOM 503 N LYS A 35 -2.653 3.785 9.594 1.00 0.00 N ATOM 504 CA LYS A 35 -4.064 4.138 9.496 1.00 0.00 C ATOM 505 C LYS A 35 -4.235 5.634 9.248 1.00 0.00 C ATOM 506 O LYS A 35 -4.959 6.314 9.975 1.00 0.00 O ATOM 507 CB LYS A 35 -4.802 3.735 10.775 1.00 0.00 C ATOM 508 CG LYS A 35 -4.730 2.248 11.075 1.00 0.00 C ATOM 509 CD LYS A 35 -5.139 1.948 12.508 1.00 0.00 C ATOM 510 CE LYS A 35 -5.768 0.569 12.630 1.00 0.00 C ATOM 511 NZ LYS A 35 -4.813 -0.512 12.256 1.00 0.00 N ATOM 0 H LYS A 35 -2.322 3.166 8.855 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.490 3.596 8.652 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.383 4.288 11.616 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.848 4.030 10.689 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.380 1.705 10.389 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.715 1.890 10.903 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.266 2.010 13.157 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.846 2.703 12.852 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.108 0.415 13.654 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.648 0.513 11.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.343 -1.350 11.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.199 -0.181 11.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.230 -0.760 13.080 1.00 0.00 H new ATOM 676 N GLY A 45 0.559 4.268 -3.131 1.00 0.00 N ATOM 677 CA GLY A 45 0.752 3.360 -2.016 1.00 0.00 C ATOM 678 C GLY A 45 0.771 1.908 -2.448 1.00 0.00 C ATOM 679 O GLY A 45 0.976 1.604 -3.623 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.690 3.599 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.045 3.509 -1.288 1.00 0.00 H new ATOM 683 N TYR A 46 0.559 1.006 -1.495 1.00 0.00 N ATOM 684 CA TYR A 46 0.556 -0.423 -1.783 1.00 0.00 C ATOM 685 C TYR A 46 -0.718 -1.081 -1.261 1.00 0.00 C ATOM 686 O TYR A 46 -1.264 -0.679 -0.234 1.00 0.00 O ATOM 687 CB TYR A 46 1.782 -1.093 -1.158 1.00 0.00 C ATOM 688 CG TYR A 46 3.094 -0.600 -1.723 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.288 -0.498 -3.095 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.141 -0.236 -0.885 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.486 -0.050 -3.616 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.342 0.216 -1.397 1.00 0.00 C ATOM 693 CZ TYR A 46 5.510 0.306 -2.764 1.00 0.00 C ATOM 694 OH TYR A 46 6.705 0.755 -3.279 1.00 0.00 O ATOM 0 H TYR A 46 0.387 1.240 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 46 0.592 -0.550 -2.865 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.771 -0.920 -0.082 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.713 -2.170 -1.308 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.488 -0.774 -3.766 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.014 -0.308 0.185 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.620 0.021 -4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.145 0.497 -0.731 1.00 0.00 H new ATOM 0 HH TYR A 46 6.544 1.206 -4.134 1.00 0.00 H new ATOM 704 N LYS A 47 -1.186 -2.098 -1.976 1.00 0.00 N ATOM 705 CA LYS A 47 -2.394 -2.816 -1.588 1.00 0.00 C ATOM 706 C LYS A 47 -2.294 -4.292 -1.960 1.00 0.00 C ATOM 707 O LYS A 47 -2.060 -4.636 -3.120 1.00 0.00 O ATOM 708 CB LYS A 47 -3.621 -2.192 -2.258 1.00 0.00 C ATOM 709 CG LYS A 47 -4.852 -3.081 -2.221 1.00 0.00 C ATOM 710 CD LYS A 47 -6.098 -2.324 -2.647 1.00 0.00 C ATOM 711 CE LYS A 47 -7.363 -3.015 -2.160 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.591 -2.377 -2.711 1.00 0.00 N ATOM 0 H LYS A 47 -0.746 -2.444 -2.829 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.500 -2.739 -0.506 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.851 -1.246 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.380 -1.962 -3.296 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.703 -3.938 -2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.989 -3.472 -1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.061 -1.309 -2.252 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.122 -2.242 -3.734 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.338 -4.065 -2.450 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.396 -2.986 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.431 -2.877 -2.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.629 -1.381 -2.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.572 -2.427 -3.750 1.00 0.00 H new ATOM 726 N CYS A 48 -2.474 -5.160 -0.971 1.00 0.00 N ATOM 727 CA CYS A 48 -2.405 -6.600 -1.196 1.00 0.00 C ATOM 728 C CYS A 48 -3.655 -7.099 -1.912 1.00 0.00 C ATOM 729 O CYS A 48 -4.772 -6.943 -1.417 1.00 0.00 O ATOM 730 CB CYS A 48 -2.238 -7.336 0.135 1.00 0.00 C ATOM 731 SG CYS A 48 -1.667 -9.057 -0.033 1.00 0.00 S ATOM 0 H CYS A 48 -2.669 -4.893 -0.006 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.541 -6.804 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.528 -6.788 0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.192 -7.331 0.663 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.999 -9.398 1.029 1.00 0.00 H new ATOM 736 N ARG A 49 -3.460 -7.701 -3.081 1.00 0.00 N ATOM 737 CA ARG A 49 -4.573 -8.222 -3.867 1.00 0.00 C ATOM 738 C ARG A 49 -5.114 -9.511 -3.254 1.00 0.00 C ATOM 739 O ARG A 49 -5.969 -10.175 -3.839 1.00 0.00 O ATOM 740 CB ARG A 49 -4.130 -8.478 -5.308 1.00 0.00 C ATOM 741 CG ARG A 49 -2.772 -9.153 -5.418 1.00 0.00 C ATOM 742 CD ARG A 49 -2.667 -9.988 -6.685 1.00 0.00 C ATOM 743 NE ARG A 49 -3.507 -11.181 -6.626 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.944 -11.825 -7.702 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.621 -11.394 -8.914 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.704 -12.904 -7.567 1.00 0.00 N ATOM 0 H ARG A 49 -2.543 -7.840 -3.505 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.368 -7.476 -3.865 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.876 -9.099 -5.803 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.099 -7.529 -5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.987 -8.397 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.608 -9.788 -4.547 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.958 -9.382 -7.543 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.629 -10.283 -6.840 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.772 -11.539 -5.709 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.035 -10.566 -9.022 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.958 -11.891 -9.739 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.953 -13.239 -6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.039 -13.398 -8.394 1.00 0.00 H new ATOM 760 N GLN A 50 -4.610 -9.856 -2.073 1.00 0.00 N ATOM 761 CA GLN A 50 -5.043 -11.064 -1.382 1.00 0.00 C ATOM 762 C GLN A 50 -5.908 -10.721 -0.174 1.00 0.00 C ATOM 763 O GLN A 50 -7.114 -10.968 -0.171 1.00 0.00 O ATOM 764 CB GLN A 50 -3.831 -11.886 -0.939 1.00 0.00 C ATOM 765 CG GLN A 50 -2.903 -12.266 -2.082 1.00 0.00 C ATOM 766 CD GLN A 50 -2.170 -13.569 -1.830 1.00 0.00 C ATOM 767 OE1 GLN A 50 -1.307 -13.650 -0.956 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.511 -14.598 -2.597 1.00 0.00 N ATOM 0 H GLN A 50 -3.902 -9.316 -1.576 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.640 -11.655 -2.077 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.268 -11.318 -0.199 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.179 -12.794 -0.447 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.482 -12.351 -3.002 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -2.176 -11.468 -2.235 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.232 -14.486 -3.310 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.052 -15.500 -2.473 1.00 0.00 H new ATOM 777 N CYS A 51 -5.285 -10.150 0.851 1.00 0.00 N ATOM 778 CA CYS A 51 -5.996 -9.773 2.066 1.00 0.00 C ATOM 779 C CYS A 51 -6.636 -8.395 1.916 1.00 0.00 C ATOM 780 O CYS A 51 -7.439 -7.979 2.750 1.00 0.00 O ATOM 781 CB CYS A 51 -5.042 -9.777 3.263 1.00 0.00 C ATOM 782 SG CYS A 51 -3.511 -8.828 2.996 1.00 0.00 S ATOM 0 H CYS A 51 -4.287 -9.938 0.864 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.786 -10.505 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.562 -9.370 4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.781 -10.808 3.502 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.947 -9.216 1.891 1.00 0.00 H new ATOM 787 N ASN A 52 -6.274 -7.694 0.847 1.00 0.00 N ATOM 788 CA ASN A 52 -6.813 -6.364 0.587 1.00 0.00 C ATOM 789 C ASN A 52 -6.366 -5.378 1.662 1.00 0.00 C ATOM 790 O ASN A 52 -7.175 -4.617 2.194 1.00 0.00 O ATOM 791 CB ASN A 52 -8.340 -6.412 0.526 1.00 0.00 C ATOM 792 CG ASN A 52 -8.852 -7.672 -0.147 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.262 -8.623 0.519 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.832 -7.683 -1.475 1.00 0.00 N ATOM 0 H ASN A 52 -5.610 -8.024 0.147 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.429 -6.025 -0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.743 -6.354 1.537 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.707 -5.540 -0.015 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.165 -8.502 -1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.484 -6.872 -1.987 1.00 0.00 H new ATOM 801 N ALA A 53 -5.075 -5.396 1.975 1.00 0.00 N ATOM 802 CA ALA A 53 -4.521 -4.502 2.984 1.00 0.00 C ATOM 803 C ALA A 53 -3.769 -3.343 2.338 1.00 0.00 C ATOM 804 O ALA A 53 -2.637 -3.501 1.887 1.00 0.00 O ATOM 805 CB ALA A 53 -3.603 -5.271 3.924 1.00 0.00 C ATOM 0 H ALA A 53 -4.393 -6.020 1.544 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.348 -4.088 3.560 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.196 -4.591 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.168 -6.060 4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.786 -5.713 3.354 1.00 0.00 H new ATOM 811 N ALA A 54 -4.410 -2.179 2.296 1.00 0.00 N ATOM 812 CA ALA A 54 -3.801 -0.994 1.707 1.00 0.00 C ATOM 813 C ALA A 54 -2.944 -0.251 2.726 1.00 0.00 C ATOM 814 O ALA A 54 -3.426 0.134 3.792 1.00 0.00 O ATOM 815 CB ALA A 54 -4.874 -0.073 1.145 1.00 0.00 C ATOM 0 H ALA A 54 -5.350 -2.032 2.663 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.152 -1.317 0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.405 0.808 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.441 -0.600 0.378 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.546 0.234 1.946 1.00 0.00 H new ATOM 821 N ILE A 55 -1.674 -0.053 2.392 1.00 0.00 N ATOM 822 CA ILE A 55 -0.751 0.645 3.281 1.00 0.00 C ATOM 823 C ILE A 55 0.104 1.644 2.509 1.00 0.00 C ATOM 824 O ILE A 55 0.018 1.736 1.283 1.00 0.00 O ATOM 825 CB ILE A 55 0.172 -0.341 4.020 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.229 -0.899 3.065 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.643 -1.468 4.636 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.319 -1.682 3.762 1.00 0.00 C ATOM 0 H ILE A 55 -1.260 -0.365 1.514 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.358 1.178 4.012 1.00 0.00 H new ATOM 0 HB ILE A 55 0.682 0.193 4.822 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.742 -1.543 2.333 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.681 -0.074 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.023 -2.157 5.155 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.360 -1.053 5.345 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.177 -2.002 3.850 1.00 0.00 H new ATOM 0 HD11 ILE A 55 3.033 -2.048 3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.832 -1.036 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.879 -2.527 4.290 1.00 0.00 H new ATOM 840 N HIS A 56 0.933 2.389 3.233 1.00 0.00 N ATOM 841 CA HIS A 56 1.808 3.380 2.616 1.00 0.00 C ATOM 842 C HIS A 56 3.107 2.736 2.138 1.00 0.00 C ATOM 843 O HIS A 56 3.526 1.701 2.657 1.00 0.00 O ATOM 844 CB HIS A 56 2.117 4.504 3.605 1.00 0.00 C ATOM 845 CG HIS A 56 0.905 5.269 4.040 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.014 4.772 4.940 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.464 6.501 3.695 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.969 5.666 5.128 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.702 6.725 4.385 1.00 0.00 N ATOM 0 H HIS A 56 1.017 2.325 4.248 1.00 0.00 H new ATOM 0 HA HIS A 56 1.291 3.798 1.752 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.604 4.080 4.483 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.827 5.193 3.149 1.00 0.00 H new ATOM 0 HD1 HIS A 56 0.036 3.858 5.390 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.941 7.182 3.005 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.823 5.550 5.779 1.00 0.00 H new ATOM 857 N LYS A 57 3.737 3.354 1.146 1.00 0.00 N ATOM 858 CA LYS A 57 4.988 2.843 0.597 1.00 0.00 C ATOM 859 C LYS A 57 6.042 2.697 1.691 1.00 0.00 C ATOM 860 O LYS A 57 6.941 1.861 1.593 1.00 0.00 O ATOM 861 CB LYS A 57 5.504 3.773 -0.503 1.00 0.00 C ATOM 862 CG LYS A 57 6.459 3.098 -1.472 1.00 0.00 C ATOM 863 CD LYS A 57 7.420 4.096 -2.095 1.00 0.00 C ATOM 864 CE LYS A 57 8.180 3.485 -3.262 1.00 0.00 C ATOM 865 NZ LYS A 57 7.462 3.676 -4.552 1.00 0.00 N ATOM 0 H LYS A 57 3.402 4.210 0.705 1.00 0.00 H new ATOM 0 HA LYS A 57 4.794 1.859 0.170 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.655 4.170 -1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.008 4.623 -0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.023 2.326 -0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.890 2.600 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.866 4.970 -2.438 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.127 4.442 -1.341 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.170 3.937 -3.327 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.327 2.420 -3.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.012 3.246 -5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.527 3.223 -4.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.344 4.693 -4.737 1.00 0.00 H new ATOM 879 N LYS A 58 5.925 3.514 2.732 1.00 0.00 N ATOM 880 CA LYS A 58 6.866 3.474 3.846 1.00 0.00 C ATOM 881 C LYS A 58 6.374 2.532 4.939 1.00 0.00 C ATOM 882 O LYS A 58 7.173 1.915 5.647 1.00 0.00 O ATOM 883 CB LYS A 58 7.067 4.878 4.419 1.00 0.00 C ATOM 884 CG LYS A 58 5.843 5.425 5.133 1.00 0.00 C ATOM 885 CD LYS A 58 6.014 6.891 5.490 1.00 0.00 C ATOM 886 CE LYS A 58 4.741 7.472 6.087 1.00 0.00 C ATOM 887 NZ LYS A 58 4.918 8.894 6.495 1.00 0.00 N ATOM 0 H LYS A 58 5.188 4.212 2.828 1.00 0.00 H new ATOM 0 HA LYS A 58 7.819 3.101 3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.906 4.861 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.338 5.556 3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.966 5.304 4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.661 4.848 6.040 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.833 7.000 6.201 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.289 7.454 4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 58 3.933 7.401 5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.443 6.880 6.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.029 9.253 6.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.672 8.959 7.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.178 9.464 5.665 1.00 0.00 H new ATOM 901 N CYS A 59 5.057 2.423 5.072 1.00 0.00 N ATOM 902 CA CYS A 59 4.459 1.554 6.079 1.00 0.00 C ATOM 903 C CYS A 59 4.793 0.091 5.803 1.00 0.00 C ATOM 904 O CYS A 59 4.658 -0.763 6.680 1.00 0.00 O ATOM 905 CB CYS A 59 2.941 1.745 6.110 1.00 0.00 C ATOM 906 SG CYS A 59 2.383 3.091 7.203 1.00 0.00 S ATOM 0 H CYS A 59 4.383 2.926 4.495 1.00 0.00 H new ATOM 0 HA CYS A 59 4.873 1.826 7.050 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.590 1.944 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.475 0.814 6.431 1.00 0.00 H new ATOM 0 HG CYS A 59 2.726 4.236 6.691 1.00 0.00 H new ATOM 911 N ILE A 60 5.230 -0.190 4.580 1.00 0.00 N ATOM 912 CA ILE A 60 5.584 -1.549 4.189 1.00 0.00 C ATOM 913 C ILE A 60 6.704 -2.098 5.067 1.00 0.00 C ATOM 914 O ILE A 60 6.691 -3.270 5.445 1.00 0.00 O ATOM 915 CB ILE A 60 6.024 -1.614 2.715 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.746 -3.003 2.138 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.500 -1.267 2.586 1.00 0.00 C ATOM 918 CD1 ILE A 60 6.100 -3.131 0.672 1.00 0.00 C ATOM 0 H ILE A 60 5.347 0.505 3.843 1.00 0.00 H new ATOM 0 HA ILE A 60 4.690 -2.159 4.320 1.00 0.00 H new ATOM 0 HB ILE A 60 5.448 -0.883 2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.310 -3.743 2.706 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.690 -3.238 2.270 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.795 -1.318 1.538 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.671 -0.259 2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.092 -1.976 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.877 -4.142 0.331 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.517 -2.415 0.093 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.162 -2.928 0.535 1.00 0.00 H new ATOM 930 N ASP A 61 7.670 -1.245 5.388 1.00 0.00 N ATOM 931 CA ASP A 61 8.796 -1.644 6.224 1.00 0.00 C ATOM 932 C ASP A 61 8.417 -1.602 7.701 1.00 0.00 C ATOM 933 O ASP A 61 9.248 -1.854 8.574 1.00 0.00 O ATOM 934 CB ASP A 61 9.997 -0.733 5.966 1.00 0.00 C ATOM 935 CG ASP A 61 11.313 -1.395 6.327 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.430 -2.623 6.138 1.00 0.00 O ATOM 937 OD2 ASP A 61 12.225 -0.684 6.798 1.00 0.00 O ATOM 0 H ASP A 61 7.696 -0.272 5.082 1.00 0.00 H new ATOM 0 HA ASP A 61 9.065 -2.668 5.966 1.00 0.00 H new ATOM 0 HB2 ASP A 61 10.014 -0.447 4.914 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.884 0.184 6.544 1.00 0.00 H new ATOM 942 N LYS A 62 7.158 -1.280 7.976 1.00 0.00 N ATOM 943 CA LYS A 62 6.667 -1.205 9.347 1.00 0.00 C ATOM 944 C LYS A 62 5.873 -2.456 9.710 1.00 0.00 C ATOM 945 O LYS A 62 5.974 -2.963 10.828 1.00 0.00 O ATOM 946 CB LYS A 62 5.794 0.038 9.531 1.00 0.00 C ATOM 947 CG LYS A 62 6.545 1.344 9.333 1.00 0.00 C ATOM 948 CD LYS A 62 7.497 1.618 10.485 1.00 0.00 C ATOM 949 CE LYS A 62 7.950 3.070 10.500 1.00 0.00 C ATOM 950 NZ LYS A 62 8.439 3.486 11.843 1.00 0.00 N ATOM 0 H LYS A 62 6.458 -1.066 7.266 1.00 0.00 H new ATOM 0 HA LYS A 62 7.528 -1.138 10.012 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.963 -0.004 8.826 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.364 0.024 10.532 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.105 1.305 8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.833 2.165 9.245 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.006 1.379 11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.366 0.965 10.403 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.743 3.210 9.766 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.121 3.712 10.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 8.738 4.482 11.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.675 3.377 12.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.246 2.891 12.118 1.00 0.00 H new ATOM 964 N ILE A 63 5.087 -2.948 8.760 1.00 0.00 N ATOM 965 CA ILE A 63 4.278 -4.141 8.980 1.00 0.00 C ATOM 966 C ILE A 63 5.000 -5.136 9.883 1.00 0.00 C ATOM 967 O ILE A 63 6.227 -5.241 9.851 1.00 0.00 O ATOM 968 CB ILE A 63 3.925 -4.835 7.650 1.00 0.00 C ATOM 969 CG1 ILE A 63 2.985 -3.954 6.825 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.293 -6.193 7.915 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.764 -4.461 5.417 1.00 0.00 C ATOM 0 H ILE A 63 4.992 -2.540 7.830 1.00 0.00 H new ATOM 0 HA ILE A 63 3.359 -3.814 9.465 1.00 0.00 H new ATOM 0 HB ILE A 63 4.842 -4.988 7.080 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.023 -3.887 7.334 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.393 -2.944 6.779 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.049 -6.672 6.967 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.994 -6.819 8.468 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.383 -6.063 8.501 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.088 -3.788 4.890 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.718 -4.502 4.891 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.327 -5.459 5.454 1.00 0.00 H new